data_845 # _chem_comp.id 845 _chem_comp.name "N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 F3 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-10 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 497.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 845 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2Y1X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 845 N1 N1 N 0 1 N N N 47.843 -25.566 -29.251 1.759 -1.411 -0.567 N1 845 1 845 C2 C2 C 0 1 N N N 46.810 -24.777 -28.671 0.881 -2.331 0.059 C2 845 2 845 C3 C3 C 0 1 N N N 46.676 -23.648 -29.481 1.721 -3.440 0.536 C3 845 3 845 C4 C4 C 0 1 N N N 47.609 -23.766 -30.519 2.987 -3.167 0.204 C4 845 4 845 N5 N5 N 0 1 N N N 48.308 -24.947 -30.348 3.049 -1.946 -0.466 N5 845 5 845 C6 C6 C 0 1 Y N N 48.275 -26.685 -28.839 1.405 -0.206 -1.174 C6 845 6 845 C7 C7 C 0 1 Y N N 47.725 -27.891 -29.382 0.372 -0.170 -2.104 C7 845 7 845 C8 C8 C 0 1 Y N N 48.186 -29.138 -28.943 0.024 1.024 -2.702 C8 845 8 845 C9 C9 C 0 1 Y N N 49.195 -29.199 -27.961 0.702 2.185 -2.377 C9 845 9 845 C10 C10 C 0 1 Y N N 49.762 -28.007 -27.404 1.730 2.155 -1.452 C10 845 10 845 C11 C11 C 0 1 Y N N 49.297 -26.754 -27.849 2.079 0.964 -0.845 C11 845 11 845 C12 C12 C 0 1 N N N 46.011 -24.991 -27.504 -0.461 -2.214 0.191 C12 845 12 845 C13 C13 C 0 1 N N N 50.860 -28.073 -26.332 2.465 3.422 -1.102 C13 845 13 845 N14 N14 N 0 1 N N N 51.547 -29.368 -26.189 1.798 4.078 0.026 N14 845 14 845 C15 C15 C 0 1 N N N 47.833 -22.782 -31.675 4.171 -4.048 0.508 C15 845 15 845 F16 F16 F 0 1 N N N 46.665 -22.154 -32.025 3.739 -5.191 1.190 F16 845 16 845 F17 F17 F 0 1 N N N 48.293 -23.454 -32.768 4.792 -4.424 -0.687 F17 845 17 845 F18 F18 F 0 1 N N N 48.745 -21.859 -31.349 5.082 -3.346 1.306 F18 845 18 845 C19 C19 C 0 1 N N N 52.376 -29.848 -27.119 2.284 5.236 0.516 C19 845 19 845 C20 C20 C 0 1 N N S 52.617 -31.362 -27.099 1.598 5.910 1.676 C20 845 20 845 O21 O21 O 0 1 N N N 52.917 -29.126 -27.984 3.272 5.736 0.022 O21 845 21 845 N22 N22 N 0 1 N N N 54.007 -31.629 -27.502 2.531 6.843 2.322 N22 845 22 845 C23 C23 C 0 1 N N N 52.363 -31.974 -25.705 0.377 6.680 1.169 C23 845 23 845 N24 N24 N 0 1 N N N 44.681 -24.711 -27.354 -1.332 -3.168 0.698 N24 845 24 845 N25 N25 N 0 1 N N N 44.312 -25.046 -26.117 -2.615 -2.605 0.640 N25 845 25 845 C26 C26 C 0 1 N N N 45.400 -25.551 -25.442 -2.513 -1.410 0.138 C26 845 26 845 O27 O27 O 0 1 N N N 46.454 -25.514 -26.321 -1.218 -1.136 -0.142 O27 845 27 845 C28 C28 C 0 1 Y N N 45.452 -26.001 -24.118 -3.641 -0.487 -0.089 C28 845 28 845 C29 C29 C 0 1 Y N N 44.698 -25.278 -23.121 -3.429 0.745 -0.702 C29 845 29 845 C30 C30 C 0 1 Y N N 44.694 -25.645 -21.746 -4.490 1.609 -0.913 C30 845 30 845 C31 C31 C 0 1 Y N N 45.437 -26.754 -21.298 -5.768 1.269 -0.522 C31 845 31 845 C32 C32 C 0 1 Y N N 46.210 -27.511 -22.256 -6.010 0.045 0.094 C32 845 32 845 C33 C33 C 0 1 Y N N 46.223 -27.151 -23.647 -4.944 -0.845 0.309 C33 845 33 845 C34 C34 C 0 1 Y N N 47.048 -28.066 -24.285 -5.521 -2.022 0.956 C34 845 34 845 C35 C35 C 0 1 Y N N 47.506 -28.945 -23.304 -6.839 -1.793 1.085 C35 845 35 845 N36 N36 N 0 1 Y N N 47.002 -28.622 -22.040 -7.148 -0.559 0.583 N36 845 36 845 H5 H5 H 0 1 N N N 49.282 -24.750 -30.238 3.858 -1.533 -0.807 H5 845 37 845 H3 H3 H 0 1 N N N 45.981 -22.834 -29.334 1.377 -4.318 1.062 H3 845 38 845 H7 H7 H 0 1 N N N 46.951 -27.838 -30.133 -0.157 -1.077 -2.359 H7 845 39 845 H11 H11 H 0 1 N N N 49.715 -25.846 -27.440 2.879 0.942 -0.120 H11 845 40 845 H8 H8 H 0 1 N N N 47.771 -30.047 -29.354 -0.778 1.052 -3.425 H8 845 41 845 H9 H9 H 0 1 N N N 49.547 -30.162 -27.622 0.427 3.119 -2.846 H9 845 42 845 H131 H131 H 0 0 N N N 51.622 -27.325 -26.597 3.492 3.182 -0.827 H131 845 43 845 H132 H132 H 0 0 N N N 50.353 -27.895 -25.372 2.466 4.092 -1.962 H132 845 44 845 H24 H24 H 0 1 N N N 44.084 -24.320 -28.055 -1.099 -4.051 1.028 H24 845 45 845 H14 H14 H 0 1 N N N 51.386 -29.909 -25.363 1.008 3.678 0.421 H14 845 46 845 H20 H20 H 0 1 N N N 51.909 -31.828 -27.800 1.279 5.157 2.397 H20 845 47 845 H221 H221 H 0 0 N N N 54.060 -31.690 -28.499 2.842 7.551 1.673 H221 845 48 845 H222 H222 H 0 0 N N N 54.595 -30.886 -27.182 2.117 7.260 3.141 H222 845 49 845 H231 H231 H 0 0 N N N 52.303 -33.069 -25.790 -0.316 5.988 0.690 H231 845 50 845 H232 H232 H 0 0 N N N 53.189 -31.704 -25.030 -0.119 7.168 2.008 H232 845 51 845 H233 H233 H 0 0 N N N 51.417 -31.585 -25.301 0.695 7.433 0.448 H233 845 52 845 H29 H29 H 0 1 N N N 44.114 -24.424 -23.431 -2.434 1.028 -1.015 H29 845 53 845 H30 H30 H 0 1 N N N 44.116 -25.068 -21.040 -4.314 2.562 -1.390 H30 845 54 845 H31 H31 H 0 1 N N N 45.429 -27.034 -20.255 -6.584 1.955 -0.694 H31 845 55 845 H36 H36 H 0 1 N N N 47.176 -29.090 -21.174 -8.037 -0.171 0.564 H36 845 56 845 H34 H34 H 0 1 N N N 47.289 -28.092 -25.337 -4.989 -2.908 1.271 H34 845 57 845 H35 H35 H 0 1 N N N 48.170 -29.775 -23.497 -7.547 -2.478 1.528 H35 845 58 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 845 N1 C2 SING N N 1 845 N1 N5 SING N N 2 845 N1 C6 SING N N 3 845 C2 C3 SING N N 4 845 C2 C12 DOUB N Z 5 845 C3 C4 DOUB N N 6 845 C4 N5 SING N N 7 845 C4 C15 SING N N 8 845 C6 C7 SING Y N 9 845 C6 C11 DOUB Y N 10 845 C7 C8 DOUB Y N 11 845 C8 C9 SING Y N 12 845 C9 C10 DOUB Y N 13 845 C10 C11 SING Y N 14 845 C10 C13 SING N N 15 845 C12 N24 SING N N 16 845 C12 O27 SING N N 17 845 C13 N14 SING N N 18 845 N14 C19 SING N N 19 845 C15 F16 SING N N 20 845 C15 F17 SING N N 21 845 C15 F18 SING N N 22 845 C19 C20 SING N N 23 845 C19 O21 DOUB N N 24 845 C20 N22 SING N N 25 845 C20 C23 SING N N 26 845 N24 N25 SING N N 27 845 N25 C26 DOUB N N 28 845 C26 O27 SING N N 29 845 C26 C28 SING N N 30 845 C28 C29 SING Y N 31 845 C28 C33 DOUB Y N 32 845 C29 C30 DOUB Y N 33 845 C30 C31 SING Y N 34 845 C31 C32 DOUB Y N 35 845 C32 C33 SING Y N 36 845 C32 N36 SING Y N 37 845 C33 C34 SING Y N 38 845 C34 C35 DOUB Y N 39 845 C35 N36 SING Y N 40 845 N5 H5 SING N N 41 845 C3 H3 SING N N 42 845 C7 H7 SING N N 43 845 C11 H11 SING N N 44 845 C8 H8 SING N N 45 845 C9 H9 SING N N 46 845 C13 H131 SING N N 47 845 C13 H132 SING N N 48 845 N24 H24 SING N N 49 845 N14 H14 SING N N 50 845 C20 H20 SING N N 51 845 N22 H221 SING N N 52 845 N22 H222 SING N N 53 845 C23 H231 SING N N 54 845 C23 H232 SING N N 55 845 C23 H233 SING N N 56 845 C29 H29 SING N N 57 845 C30 H30 SING N N 58 845 C31 H31 SING N N 59 845 N36 H36 SING N N 60 845 C34 H34 SING N N 61 845 C35 H35 SING N N 62 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 845 SMILES_CANONICAL CACTVS 3.352 "C[C@H](N)C(=O)NCc1cccc(c1)N\2NC(=CC\2=C3\NN=C(O3)c4cccc5[nH]ccc45)C(F)(F)F" 845 SMILES CACTVS 3.352 "C[CH](N)C(=O)NCc1cccc(c1)N2NC(=CC2=C3NN=C(O3)c4cccc5[nH]ccc45)C(F)(F)F" 845 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@@H](C(=O)NCc1cccc(c1)N2C(=C3NN=C(O3)c4cccc5c4cc[nH]5)C=C(N2)C(F)(F)F)N" 845 SMILES "OpenEye OEToolkits" 1.6.1 "CC(C(=O)NCc1cccc(c1)N2C(=C3NN=C(O3)c4cccc5c4cc[nH]5)C=C(N2)C(F)(F)F)N" 845 InChI InChI 1.03 "InChI=1S/C24H22F3N7O2/c1-13(28)21(35)30-12-14-4-2-5-15(10-14)34-19(11-20(33-34)24(25,26)27)23-32-31-22(36-23)17-6-3-7-18-16(17)8-9-29-18/h2-11,13,29,32-33H,12,28H2,1H3,(H,30,35)/b23-19-/t13-/m0/s1" 845 InChIKey InChI 1.03 AIYASLHMGKXCHQ-NTBIESDESA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 845 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-amino-N-[[3-[5-[5-(1H-indol-4-yl)-3H-1,3,4-oxadiazol-2-ylidene]-3-(trifluoromethyl)-2H-pyrazol-1-yl]phenyl]methyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 845 "Create component" 2010-12-10 EBI 845 "Modify aromatic_flag" 2011-06-04 RCSB 845 "Modify descriptor" 2011-06-04 RCSB #